[Wien] Re: min force
WANG YX
wang.yuanxu at nims.go.jp
Mon Aug 23 03:15:49 CEST 2004
Dear Dr. L. Marks，
Even if I use the newest version by PORT option, the force on some atom still large.
Why?
--------------------------------------------------
S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = Title
LATTICE = P
LATTICE CONSTANTS ARE = 7.4546000 7.4546000 37.2730000
NUMBER OF ATOMS IN UNITCELL = 8
Found 6 prior iterations
Minimization Method: PORT
force converg.:natom,i 1 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 1 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 1 3 -0.8500D-01 0.1000 Converged
force converg.:natom,i 2 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 2 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 2 3 0.0000D+00 0.1000 Converged
force converg.:natom,i 3 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 3 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 3 3 0.1333D+01 0.1000 Active
force converg.:natom,i 4 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 4 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 4 3 0.3460D+00 0.1000 Active
force converg.:natom,i 5 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 5 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 5 3 0.4510D+00 0.1000 Active
force converg.:natom,i 6 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 6 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 6 3 0.1168D+01 0.1000 Active
force converg.:natom,i 7 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 7 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 7 3 -0.4600D-01 0.1000 Converged
force converg.:natom,i 8 1 0.0000D+00 0.1000 Converged
force converg.:natom,i 8 2 0.0000D+00 0.1000 Converged
force converg.:natom,i 8 3 0.0000D+00 0.1000 Converged
mean tolf value: 0.100000000000000005E-003
number of parameters 24
energy -67.7541200000014214
:MIN Minimizing for 24 parameters
:DRMNG Calling drmng 1
NONDEFAULT VALUES....
INITH..... IV(25) = 0
XCTOL..... V(33) = 0.2000000D-05
in func,nparam 24
:ENE Retrived energy -67.7541190000000029
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479668 3.000000 3.000000 3.000000
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420054 3.000000 3.000000 3.000000
3.7273000 3.7273000 14.9763596 3.000000 3.000000 3.000000
3.7273000 0.0000000 7.5716368 6.000000 6.000000 6.000000
3.7273000 3.7273000 11.2155076 3.000000 3.000000 3.000000
3.7273000 0.0000000 14.9492472 6.000000 6.000000 6.000000
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.329333333333333333E-003 RMS 0.830605602356898945E-003
:DRMNG Calling drmng 2
in func,nparam 24
X Y Z GX GY GZ
0.0000000 0.0000000 10.9479668 0.000000 0.000000 0.000170
0.0000000 0.0000000 18.6365000 0.000000 0.000000 0.000000
3.7273000 3.7273000 7.7420054 0.000000 0.000000 -0.002694
3.7273000 3.7273000 14.9763596 0.000000 0.000000 -0.000704
3.7273000 0.0000000 7.5716368 0.000000 0.000000 -0.001796
3.7273000 3.7273000 11.2155076 0.000000 0.000000 -0.002348
3.7273000 0.0000000 14.9492472 0.000000 0.000000 0.000192
3.7273000 3.7273000 18.6365000 0.000000 0.000000 0.000000
:DRMNG Calling drmng 3
I INITIAL X(I) D(I)
1 0.000000D+00 0.100D+01
2 0.000000D+00 0.100D+01
3 0.109480D+02 0.100D+01
4 0.000000D+00 0.100D+01
5 0.000000D+00 0.100D+01
6 0.186365D+02 0.100D+01
7 0.372730D+01 0.100D+01
8 0.372730D+01 0.100D+01
9 0.774201D+01 0.100D+01
10 0.372730D+01 0.100D+01
11 0.372730D+01 0.100D+01
12 0.149764D+02 0.100D+01
13 0.372730D+01 0.100D+01
14 0.000000D+00 0.100D+01
15 0.757164D+01 0.100D+01
16 0.372730D+01 0.100D+01
17 0.372730D+01 0.100D+01
18 0.112155D+02 0.100D+01
19 0.372730D+01 0.100D+01
20 0.000000D+00 0.100D+01
21 0.149492D+02 0.100D+01
22 0.372730D+01 0.100D+01
23 0.372730D+01 0.100D+01
24 0.186365D+02 0.100D+01
:MIN IT NF E RELDF PRELDF RELDX STPPAR D*STEP NPRELDF
0 1-0.5000D+00
:DD7DOG Newton Step, radius 0.125E-02
in func,nparam 24
:ENE Retrived energy -67.7541140000000013
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479102 3.000000 3.000000 3.000000
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7429034 3.000000 3.000000 3.000000
3.7273000 3.7273000 14.9765943 3.000000 3.000000 3.000000
3.7273000 0.0000000 7.5719362 6.000000 6.000000 6.000000
3.7273000 3.7273000 11.2162902 3.000000 3.000000 3.000000
3.7273000 0.0000000 14.9492152 6.000000 6.000000 6.000000
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.305833333333333358E-003 RMS 0.794686940457268011E-003
:DRMNG Calling drmng 4
:DD7DOG Cauchy Step 0.276 Radius 0.312E-03
in func,nparam 24
:ENE Retrived energy -67.7541039999999981
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479538 3.000000 3.000000 3.000000
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7422121 3.000000 3.000000 3.000000
3.7273000 3.7273000 14.9764136 3.000000 3.000000 3.000000
3.7273000 0.0000000 7.5717747 6.000000 6.000000 6.000000
3.7273000 3.7273000 11.2156878 3.000000 3.000000 3.000000
3.7273000 0.0000000 14.9492325 6.000000 6.000000 6.000000
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.315083333333333394E-003 RMS 0.798391612347391076E-003
:DRMNG Calling drmng 5
:DD7DOG Cauchy Step 0.028 Radius 0.312E-04
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 3.000000
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 3.000000
3.7273000 3.7273000 14.9763650 3.000000 3.000000 3.000000
3.7273000 0.0000000 7.5716506 6.000000 6.000000 6.000000
3.7273000 3.7273000 11.2155256 3.000000 3.000000 3.000000
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.000000
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 6
in func,nparam 24
X Y Z GX GY GZ
0.0000000 0.0000000 10.9479655 0.000000 0.000000 0.000168
0.0000000 0.0000000 18.6365000 0.000000 0.000000 0.000000
3.7273000 3.7273000 7.7420261 0.000000 0.000000 -0.002650
3.7273000 3.7273000 14.9763650 0.000000 0.000000 -0.000698
3.7273000 0.0000000 7.5716506 0.000000 0.000000 -0.001728
3.7273000 3.7273000 11.2155256 0.000000 0.000000 -0.002314
3.7273000 0.0000000 14.9492458 0.000000 0.000000 0.000180
3.7273000 3.7273000 18.6365000 0.000000 0.000000 0.000000
:Plausible Hessian scaling 0.000000000000000000E+000
:DRMNG Calling drmng 7
:WARNING, CURVATURE CONDITION FAILED
:WARNING, S.Y WAS 0.251222294751182701E-008
:MIN 1 4-0.5000D+00 0.4D-05 0.3D-06 0.6D-06 0.4D+02 0.3D-04 0.5D-05
:DD7DOG Cauchy Step 0.040 Radius 0.625E-04
in func,nparam 24
:ENE Retrived energy -67.7541159999999962
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479629 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420676 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763759 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716777 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155618 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492429 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.331416666666666708E-003 RMS 0.844582441209856057E-003
:DRMNG Calling drmng 8
:DD7DOG Cauchy Step 0.004 Radius 0.625E-05
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479653 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420302 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763661 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716533 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155292 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492455 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.323583333333333329E-003 RMS 0.810084049137289701E-003
:DRMNG Calling drmng 9
:DD7DOG Cauchy Step 0.002 Radius 0.312E-05
in func,nparam 24
:ENE Retrived energy -67.7541200000014214
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479654 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420281 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763656 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716520 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155274 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492456 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.327166666666666632E-003 RMS 0.825643385487947806E-003
:DRMNG Calling drmng 10
:DD7DOG Cauchy Step 0.000 Radius 0.312E-06
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420263 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763651 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716508 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155258 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492457 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 11
:DD7DOG Cauchy Step 0.000 Radius 0.156E-06
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420262 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716507 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155257 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492457 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 12
:DD7DOG Cauchy Step 0.000 Radius 0.781E-07
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716507 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 13
:DD7DOG Cauchy Step 0.000 Radius 0.390E-07
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 14
:DD7DOG Cauchy Step 0.000 Radius 0.195E-07
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 15
:DD7DOG Cauchy Step 0.000 Radius 0.976E-08
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 16
:DD7DOG Cauchy Step 0.000 Radius 0.488E-08
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 17
:DD7DOG Cauchy Step 0.000 Radius 0.244E-08
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 18
:DD7DOG Cauchy Step 0.000 Radius 0.122E-08
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 19
:DD7DOG Cauchy Step 0.000 Radius 0.610E-09
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 20
:DD7DOG Cauchy Step 0.000 Radius 0.305E-09
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 21
:DD7DOG Cauchy Step 0.000 Radius 0.152E-09
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 22
:DD7DOG Cauchy Step 0.000 Radius 0.762E-10
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 23
:DD7DOG Cauchy Step 0.000 Radius 0.381E-10
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 24
:DD7DOG Cauchy Step 0.000 Radius 0.191E-10
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 25
:DD7DOG Cauchy Step 0.000 Radius 0.953E-11
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 26
:DD7DOG Cauchy Step 0.000 Radius 0.476E-11
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 27
:DD7DOG Cauchy Step 0.000 Radius 0.238E-11
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 28
:DD7DOG Cauchy Step 0.000 Radius 0.119E-11
in func,nparam 24
:ENE Retrived energy -67.7541209999999978
X Y Z HX HY HZ
0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
:GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
:DRMNG Calling drmng 29
:MIN 2 26-0.5000D+00 0.0D+00 0.1D-13 0.2D-13 0.1D+10 0.1D-11 0.7D-05
***** FALSE CONVERGENCE *****
FUNCTION -0.500002D+00 RELDX 0.212D-13
FUNC. EVALS 26 GRAD. EVALS 2
PRELDF 0.950D-14 NPRELDF 0.691D-05
:MIN I FINAL X(I) D(I) G(I)
:Min 1 0.000000D+00 0.100D+01 0.000D+00
:Min 2 0.000000D+00 0.100D+01 0.000D+00
:Min 3 0.109480D+02 0.100D+01 0.168D-03
:Min 4 0.000000D+00 0.100D+01 0.000D+00
:Min 5 0.000000D+00 0.100D+01 0.000D+00
:Min 6 0.186365D+02 0.100D+01 0.000D+00
:Min 7 0.372730D+01 0.100D+01 0.000D+00
:Min 8 0.372730D+01 0.100D+01 0.000D+00
:Min 9 0.774203D+01 0.100D+01 -0.265D-02
:Min 10 0.372730D+01 0.100D+01 0.000D+00
:Min 11 0.372730D+01 0.100D+01 0.000D+00
:Min 12 0.149764D+02 0.100D+01 -0.698D-03
:Min 13 0.372730D+01 0.100D+01 0.000D+00
:Min 14 0.000000D+00 0.100D+01 0.000D+00
:Min 15 0.757165D+01 0.100D+01 -0.173D-02
:Min 16 0.372730D+01 0.100D+01 0.000D+00
:Min 17 0.372730D+01 0.100D+01 0.000D+00
:Min 18 0.112155D+02 0.100D+01 -0.231D-02
:Min 19 0.372730D+01 0.100D+01 0.000D+00
:Min 20 0.000000D+00 0.100D+01 0.000D+00
:Min 21 0.149492D+02 0.100D+01 0.180D-03
:Min 22 0.372730D+01 0.100D+01 0.000D+00
:Min 23 0.372730D+01 0.100D+01 0.000D+00
:Min 24 0.186365D+02 0.100D+01 0.000D+00
:MIN Probably converged to numerical accuracy
:WARNING you might have inconsistent Forces/Energies
:MIN BFGS minimizer drmng terminating
:MIN Final function value -0.500001999999994950
X Y Z GX GY GZ
0.0000000 0.0000000 10.9479655 0.000000 0.003989 0.000000
0.0000000 0.0000000 18.6365000 0.001773 0.000000************
3.7273000 3.7273000 7.7420261 0.000003 0.000000 0.000000
3.7273000 3.7273000 14.9763650 0.000000 -0.500002 0.000000
3.7273000 0.0000000 7.5716506 -0.500002 -0.500002 0.000000
3.7273000 3.7273000 11.2155256 0.000000 0.500000 0.000000
3.7273000 0.0000000 14.9492458 0.000031 0.100000 -0.100000
3.7273000 3.7273000 18.6365000 0.100000 0.500000 2.000000
====================
S T O P (FORCES SMALL-PORT)
====================
best result in case.struct-file and case.finM-file
# atom xyz mult coord. (rel.) F*mult F/atom
1 1 1 2 0.00000 0.00000 0.00000 0.00000
2 1 2 2 0.00000 0.00000 0.00000 0.00000
3 1 3 2 10.94797 0.29372 0.00017 0.00009
4 2 1 1 0.00000 0.00000 0.00000 0.00000
5 2 2 1 0.00000 0.00000 0.00000 0.00000
6 2 3 1 18.63650 0.50000 0.00000 0.00000
7 3 1 2 3.72730 0.50000 0.00000 0.00000
8 3 2 2 3.72730 0.50000 0.00000 0.00000
9 3 3 2 7.74203 0.20771 -0.00267 -0.00133
10 4 1 2 3.72730 0.50000 0.00000 0.00000
11 4 2 2 3.72730 0.50000 0.00000 0.00000
12 4 3 2 14.97637 0.40180 -0.00069 -0.00035
13 5 1 4 3.72730 0.50000 0.00000 0.00000
14 5 2 4 0.00000 0.00000 0.00000 0.00000
15 5 3 4 7.57165 0.20314 -0.00180 -0.00045
16 6 1 2 3.72730 0.50000 0.00000 0.00000
17 6 2 2 3.72730 0.50000 0.00000 0.00000
18 6 3 2 11.21553 0.30090 -0.00234 -0.00117
19 7 1 4 3.72730 0.50000 0.00000 0.00000
20 7 2 4 0.00000 0.00000 0.00000 0.00000
21 7 3 4 14.94925 0.40107 0.00018 0.00005
22 8 1 1 3.72730 0.50000 0.00000 0.00000
23 8 2 1 3.72730 0.50000 0.00000 0.00000
24 8 3 1 18.63650 0.50000 0.00000 0.00000
minimum energy = -67.7541200000 Ryd
Best
WANG YX
wang.yuanxu at nims.go.jp
2004-08-18
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